5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline

C49H37N3S — CID 146489244

IUPAC5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline
SMILESCC1C=CC=CC1c1nc(-c2ccccc2)cc(-c2ccc(C3c4sc5ccccc5c4-c4c(-c5ccc6ccccc6c5)cccc4N3C)cc2)n1
InChIInChI=1S/C49H37N3S/c1-31-13-6-9-18-38(31)49-50-41(33-15-4-3-5-16-33)30-42(51-49)34-24-26-35(27-25-34)47-48-46(40-19-10-11-22-44(40)53-48)45-39(20-12-21-43(45)52(47)2)37-28-23-32-14-7-8-17-36(32)29-37/h3-31,38,47H,1-2H3
InChIKeyXHSJDGIXQKBSIX-UHFFFAOYSA-N
MW699.92 g/mol
LogP12.90
Rot. Bonds5

About 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline

5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489244) has the molecular formula C49H37N3S and a molecular weight of 699.92 g/mol. Its IUPAC name is 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline
PubChem CID146489244
Molecular FormulaC49H37N3S
Molecular Weight699.92 g/mol
Exact Mass699.27
IUPAC Name5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline
SMILESCC1C=CC=CC1c1nc(-c2ccccc2)cc(-c2ccc(C3c4sc5ccccc5c4-c4c(-c5ccc6ccccc6c5)cccc4N3C)cc2)n1
InChIInChI=1S/C49H37N3S/c1-31-13-6-9-18-38(31)49-50-41(33-15-4-3-5-16-33)30-42(51-49)34-24-26-35(27-25-34)47-48-46(40-19-10-11-22-44(40)53-48)45-39(20-12-21-43(45)52(47)2)37-28-23-32-14-7-8-17-36(32)29-37/h3-31,38,47H,1-2H3
InChIKeyXHSJDGIXQKBSIX-UHFFFAOYSA-N
XLogP12.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.92
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine
CID 139406437
12-[5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122550981
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171582942
4-(4-dibenzothiophen-1-ylphenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-phenylpyrimidine
CID 167410446
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529496

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline (CID 146489244) is 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline is CC1C=CC=CC1c1nc(-c2ccccc2)cc(-c2ccc(C3c4sc5ccccc5c4-c4c(-c5ccc6ccccc6c5)cccc4N3C)cc2)n1.
What is the InChIKey of 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is XHSJDGIXQKBSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3S/c1-31-13-6-9-18-38(31)49-50-41(33-15-4-3-5-16-33)30-42(51-49)34-24-26-35(27-25-34)47-48-46(40-19-10-11-22-44(40)53-48)45-39(20-12-21-43(45)52(47)2)37-28-23-32-14-7-8-17-36(32)29-37/h3-31,38,47H,1-2H3.
What are the key properties of 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline?
5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 699.92 g/mol, XLogP of 12.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).